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Isolation Structure and Electronic Calculations of the Heterofullerene Salt K 6 C 59 N

journal contribution
posted on 2023-06-08, 06:06 authored by Kosmas Prassides, Majid Keshavarz-K, Jan Cornelis Hummelen, Wanda Andreoni, Paolo Giannozzi, Ernst Beer, Cheryl Bellavia, Luigi Cristofolini, Rosario Ganzalez, Alexandros Lappas, Yasuo Murata, Magdalena Malecki, Vojislav Srdanov, Fred Wudl
An intercalation compound of azafullerene, K6C59N, was prepared and structurally characterized. It is isostructural with the fullerene compound K6C60, adopts a body-centered- cubic structure (lattice constant a = 11.31 angstroms), and consists of quasi-spherical monomeric (C59N)6- ions. Density functional calculations of the structural and electronic properties confirm the similarity to K6C60 but also suggest a sizable deformation, principally confined in the vicinity of the nitrogen atom, of both the molecular structure and the electron states. These results show that study of the intercalation chemistry of azafullerene promises to reveal a rich family of both n- and p-doped systems with novel conducting and magnetic properties, like their fullerene antecedents.

History

Publication status

  • Published

Journal

Science

Publisher

Science

Volume

271

Page range

1833 - 1835

ISBN

0036-8075

Department affiliated with

  • Chemistry Publications

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

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